N-Butyl-2-(8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-6-yloxy)-N-methyl-acetamide

ID: ALA4542836

Chembl Id: CHEMBL4542836

PubChem CID: 155551964

Max Phase: Preclinical

Molecular Formula: C21H25NO5

Molecular Weight: 371.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN(C)C(=O)COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C21H25NO5/c1-5-6-11-22(4)17(23)13-25-16-12-14-7-8-18(24)26-19(14)15-9-10-21(2,3)27-20(15)16/h7-10,12H,5-6,11,13H2,1-4H3

Standard InChI Key:  SAABAAFJFBUOJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542836

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 371.43

Molecular Weight (Monoisotopic): 371.1733

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 68.98

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 0.81

References

1. Singh S, Agarwal K, Iqbal H, Yadav P, Yadav D, Chanda D, Tandon S, Khan F, Gupta AK, Gupta A..  (2020)  Synthesis and evaluation of substituted 8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one derivatives as vasorelaxing agents.,  30  (1): [PMID:31711783] [10.1016/j.bmcl.2019.126759]

Source

Source(1):

• Scientific Literature